6X11
Observing a ring-cleaving dioxygenase in action through a crystalline lens - an enol tautomer of ACMS monodentately bound structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-21 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 58.626, 58.626, 231.814 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.189 - 2.097 |
| R-factor | 0.2249 |
| Rwork | 0.219 |
| R-free | 0.27930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yfu |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.414 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
| High resolution limit [Å] | 2.097 | 5.700 | 2.100 |
| Rmerge | 0.107 | 0.043 | 0.649 |
| Number of reflections | 14606 | 897 | 665 |
| <I/σ(I)> | 7.4 | ||
| Completeness [%] | 98.5 | 99.2 | 96.4 |
| Redundancy | 27.5 | 28.5 | 15.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% PEG8000, 0.1 M Tris-HCl, 0.2 M magnesium chloride, pH 8.5 |
